[(2R,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydroxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate

Details

• Internal ID: 6e8efa42-39a5-4294-a310-5cdf2918e253
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydroxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
• InChI: InChI=1S/C30H34O17/c1-10-21(34)25(38)27(40)29(43-10)47-28-26(39)23(36)19(9-42-11(2)31)46-30(28)45-18-8-17-20(24(37)22(18)35)14(33)7-16(44-17)12-4-5-15(41-3)13(32)6-12/h4-8,10,19,21,23,25-30,32,34-40H,9H2,1-3H3/t10-,19+,21-,23+,25+,26-,27+,28+,29+,30+/m0/s1
• InChI Key: NSOHGASIQJMBNH-ZSKOHSLFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₄O₁₇
• Molecular Weight: 666.60 g/mol
• Exact Mass: 666.17959961 g/mol
• Topological Polar Surface Area (TPSA): 261.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -0.81
• H-Bond Acceptor: 17
• H-Bond Donor: 8
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5688	56.88%
Caco-2	-	0.9010	90.10%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5935	59.35%
OATP2B1 inhibitior	-	0.5707	57.07%
OATP1B1 inhibitior	+	0.8476	84.76%
OATP1B3 inhibitior	+	0.9157	91.57%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6137	61.37%
P-glycoprotein inhibitior	-	0.5605	56.05%
P-glycoprotein substrate	+	0.7035	70.35%
CYP3A4 substrate	+	0.6547	65.47%
CYP2C9 substrate	-	0.8256	82.56%
CYP2D6 substrate	-	0.8703	87.03%
CYP3A4 inhibition	-	0.9556	95.56%
CYP2C9 inhibition	-	0.9475	94.75%
CYP2C19 inhibition	-	0.9606	96.06%
CYP2D6 inhibition	-	0.9464	94.64%
CYP1A2 inhibition	-	0.9298	92.98%
CYP2C8 inhibition	+	0.7748	77.48%
CYP inhibitory promiscuity	-	0.8665	86.65%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7253	72.53%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9177	91.77%
Skin irritation	-	0.8397	83.97%
Skin corrosion	-	0.9566	95.66%
Ames mutagenesis	-	0.6264	62.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.3656	36.56%
Micronuclear	+	0.5992	59.92%
Hepatotoxicity	-	0.8000	80.00%
skin sensitisation	-	0.9411	94.11%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.9720	97.20%
Acute Oral Toxicity (c)	III	0.6715	67.15%
Estrogen receptor binding	+	0.8476	84.76%
Androgen receptor binding	+	0.5859	58.59%
Thyroid receptor binding	+	0.5504	55.04%
Glucocorticoid receptor binding	+	0.6475	64.75%
Aromatase binding	+	0.6051	60.51%
PPAR gamma	+	0.7108	71.08%
Honey bee toxicity	-	0.6703	67.03%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9402	94.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.28%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.25%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.74%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.94%	94.00%
CHEMBL2581	P07339	Cathepsin D	97.84%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.61%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.70%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.71%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.81%	99.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.61%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	86.80%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.27%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.25%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.74%	86.92%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.19%	95.89%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.02%	95.78%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	84.93%	95.64%
CHEMBL3194	P02766	Transthyretin	84.39%	90.71%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.94%	81.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.72%	90.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.93%	96.90%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.75%	96.21%

Plants that contains it

• Veronica liwanensis

Cross-Links

• PubChem: 162892815
• LOTUS: LTS0086861
• wikiData: Q105185166